[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide

C27H37IN2O3 — CID 10951891

IUPAC[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide
SMILESCOc1ccc2c(ccn2CCCCCCCCOC(=O)c2cccc([N+](C)(C)C)c2)c1.[I-]
InChIInChI=1S/C27H37N2O3.HI/c1-29(2,3)24-13-11-12-23(20-24)27(30)32-19-10-8-6-5-7-9-17-28-18-16-22-21-25(31-4)14-15-26(22)28;/h11-16,18,20-21H,5-10,17,19H2,1-4H3;1H/q+1;/p-1
InChIKeyFTYBUQJMPFORHY-UHFFFAOYSA-M
MW564.51 g/mol
LogP3.05
Rot. Bonds12

About [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide

[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide (PubChem CID 10951891) has the molecular formula C27H37IN2O3 and a molecular weight of 564.51 g/mol. Its IUPAC name is [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide
PubChem CID10951891
Molecular FormulaC27H37IN2O3
Molecular Weight564.51 g/mol
Exact Mass564.18
IUPAC Name[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide
SMILESCOc1ccc2c(ccn2CCCCCCCCOC(=O)c2cccc([N+](C)(C)C)c2)c1.[I-]
InChIInChI=1S/C27H37N2O3.HI/c1-29(2,3)24-13-11-12-23(20-24)27(30)32-19-10-8-6-5-7-9-17-28-18-16-22-21-25(31-4)14-15-26(22)28;/h11-16,18,20-21H,5-10,17,19H2,1-4H3;1H/q+1;/p-1
InChIKeyFTYBUQJMPFORHY-UHFFFAOYSA-M
XLogP3.05
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide?
The IUPAC name of [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide (CID 10951891) is [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide?
The canonical SMILES for [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide is COc1ccc2c(ccn2CCCCCCCCOC(=O)c2cccc([N+](C)(C)C)c2)c1.[I-].
What is the InChIKey of [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide?
The InChIKey is FTYBUQJMPFORHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37N2O3.HI/c1-29(2,3)24-13-11-12-23(20-24)27(30)32-19-10-8-6-5-7-9-17-28-18-16-22-21-25(31-4)14-15-26(22)28;/h11-16,18,20-21H,5-10,17,19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide?
[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide has a molecular weight of 564.51 g/mol, XLogP of 3.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide is sourced from PubChem (CID 10951891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).